5-[4-[naphthalen-2-yl(phenyl)phosphoryl]phenyl]benzo[a]anthracene

C40H27OP — CID 118672810

IUPAC5-[4-[naphthalen-2-yl(phenyl)phosphoryl]phenyl]benzo[a]anthracene
SMILESO=P(c1ccccc1)(c1ccc(-c2cc3cc4ccccc4cc3c3ccccc23)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C40H27OP/c41-42(34-14-2-1-3-15-34,36-23-18-28-10-4-5-12-31(28)25-36)35-21-19-29(20-22-35)39-27-33-24-30-11-6-7-13-32(30)26-40(33)38-17-9-8-16-37(38)39/h1-27H
InChIKeyBSOWMTUSSPZSFB-UHFFFAOYSA-N
MW554.63 g/mol
LogP9.61
Rot. Bonds4

About 5-[4-[naphthalen-2-yl(phenyl)phosphoryl]phenyl]benzo[a]anthracene

5-[4-[naphthalen-2-yl(phenyl)phosphoryl]phenyl]benzo[a]anthracene (PubChem CID 118672810) has the molecular formula C40H27OP and a molecular weight of 554.63 g/mol. Its IUPAC name is 5-[4-[naphthalen-2-yl(phenyl)phosphoryl]phenyl]benzo[a]anthracene.

Molecular Properties

Compound Name5-[4-[naphthalen-2-yl(phenyl)phosphoryl]phenyl]benzo[a]anthracene
PubChem CID118672810
Molecular FormulaC40H27OP
Molecular Weight554.63 g/mol
Exact Mass554.18
IUPAC Name5-[4-[naphthalen-2-yl(phenyl)phosphoryl]phenyl]benzo[a]anthracene
SMILESO=P(c1ccccc1)(c1ccc(-c2cc3cc4ccccc4cc3c3ccccc23)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C40H27OP/c41-42(34-14-2-1-3-15-34,36-23-18-28-10-4-5-12-31(28)25-36)35-21-19-29(20-22-35)39-27-33-24-30-11-6-7-13-32(30)26-40(33)38-17-9-8-16-37(38)39/h1-27H
InChIKeyBSOWMTUSSPZSFB-UHFFFAOYSA-N
XLogP9.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.63
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(4-dinaphthalen-2-ylphosphorylphenyl)phenyl]-naphthalen-2-ylphosphoryl]naphthalene
CID 58982866
2-[[4-bis(4-dinaphthalen-2-ylphosphorylphenyl)phosphorylphenyl]-naphthalen-2-ylphosphoryl]naphthalene
CID 58982890
3-diphenylphosphorylphenanthrene
CID 170944174
bis(3-benzo[a]anthracen-3-ylphenyl)methanone;bis(4-benzo[a]anthracen-3-ylphenyl)methanone;3-bis(benzo[a]anthracen-3-yl)phosphorylbenzo[a]anthracene;2-naphthalen-1-ylbenzo[a]anthracene;2-naphthalen-2-ylbenzo[a]anthracene;2-phenanthren-9-ylbenzo[a]anthracene;2-phenylbenzo[a]anthracene
CID 158155029
10-(6-diphenylphosphorylnaphthalen-2-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 126501789
5-[4-[naphthalen-2-yl(phenyl)phosphoryl]phenyl]quinoxaline
CID 118672860
9-anthracen-9-yl-10-(4-diphenylphosphorylphenyl)anthracene
CID 122597792
5-bis(4-phenylphenyl)phosphoryl-23,23-diphenyl-23-silahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene;5-dinaphthalen-2-ylphosphoryl-23,23-diphenyl-23-silahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene;5-di(phenanthren-3-yl)phosphoryl-23,23-diphenyl-23-silahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene;5-diphenylphosphoryl-23,23-diphenyl-23-silahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene;methane
CID 158022012
5-(10-naphthalen-2-ylanthracen-9-yl)benzo[a]anthracene
CID 59412578
3-diphenylphosphorylhexahelicene
CID 10896698
2-naphthalen-2-yl-7-(4-naphthalen-2-ylphenyl)-9-phenylphenanthrene
CID 59638827
4,11-bis(diphenylphosphoryl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;17-diphenylphosphoryl-11-(4-diphenylphosphorylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene;11-diphenylphosphoryl-5-[naphthalen-2-yl(phenyl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 159309097

Frequently Asked Questions

What is the IUPAC name of 5-[4-[naphthalen-2-yl(phenyl)phosphoryl]phenyl]benzo[a]anthracene?
The IUPAC name of 5-[4-[naphthalen-2-yl(phenyl)phosphoryl]phenyl]benzo[a]anthracene (CID 118672810) is 5-[4-[naphthalen-2-yl(phenyl)phosphoryl]phenyl]benzo[a]anthracene.
What is the SMILES notation for 5-[4-[naphthalen-2-yl(phenyl)phosphoryl]phenyl]benzo[a]anthracene?
The canonical SMILES for 5-[4-[naphthalen-2-yl(phenyl)phosphoryl]phenyl]benzo[a]anthracene is O=P(c1ccccc1)(c1ccc(-c2cc3cc4ccccc4cc3c3ccccc23)cc1)c1ccc2ccccc2c1.
What is the InChIKey of 5-[4-[naphthalen-2-yl(phenyl)phosphoryl]phenyl]benzo[a]anthracene?
The InChIKey is BSOWMTUSSPZSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27OP/c41-42(34-14-2-1-3-15-34,36-23-18-28-10-4-5-12-31(28)25-36)35-21-19-29(20-22-35)39-27-33-24-30-11-6-7-13-32(30)26-40(33)38-17-9-8-16-37(38)39/h1-27H.
What are the key properties of 5-[4-[naphthalen-2-yl(phenyl)phosphoryl]phenyl]benzo[a]anthracene?
5-[4-[naphthalen-2-yl(phenyl)phosphoryl]phenyl]benzo[a]anthracene has a molecular weight of 554.63 g/mol, XLogP of 9.61, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[naphthalen-2-yl(phenyl)phosphoryl]phenyl]benzo[a]anthracene is sourced from PubChem (CID 118672810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).